<div dir="ltr">Hai everybody....<br><br>I get problem SCF converged but in the end process SCF not converged when running MD in my NVT system. This is my input file:<br><br>&FORCE_EVAL<br> METHOD QS<br> &DFT<br> BASIS_SET_FILE_NAME gth_basis_sets<br> POTENTIAL_FILE_NAME gth_potentials<br> LSD<br> &MGRID<br> CUTOFF 500<br> REL_CUTOFF 50<br> &END MGRID<br> &QS<br> EPS_DEFAULT 1.0E-12<br> WF_INTERPOLATION PS<br> EXTRAPOLATION_ORDER 3<br> &END QS<br> &SCF<br> SCF_GUESS RANDOM<br> EPS_SCF 1.0E-7<br># MIXING 0.3<br> &OUTER_SCF<br> EPS_SCF 1.0E-7<br> MAX_SCF 200<br> &END<br> &OT<br> MINIMIZER DIIS<br> PRECONDITIONER FULL_ALL<br> ENERGY_GAP 0.001<br> &END<br> # SCF_GUESS RESTART<br> # EPS_SCF 1.0E-7<br> &PRINT<br> &RESTART OFF<br> &END<br> &END<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL BLYP<br> &END XC_FUNCTIONAL<br> &XC_GRID<br> XC_SMOOTH_RHO NN10<br> XC_DERIV SPLINE2_SMOOTH<br> &END XC_GRID<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL<br> ABC 9.8528 9.8528 9.8528<br> &END CELL<br> &COORD<br>C 0.8200000000 2.1240000000 -0.4840000000
<br>C 1.3990000000 1.9320000000 0.9110000000
<br>C 2.8820000000 2.2820000000 0.9110000000
<br>C 3.7060000000 1.0020000000 0.9110000000
<br>C 5.1480000000 1.3130000000 0.5340000000
<br>C 2.2750000000 -0.7410000000 -4.2130000000
<br>C 1.9580000000 -1.3140000000 -2.8370000000
<br>C 3.8630000000 -3.4070000000 -0.8160000000
<br>C 3.6070000000 -1.5980000000 1.5520000000
<br>C 3.7740000000 -1.1050000000 0.1210000000
<br>C 3.1140000000 -2.0810000000 -0.8450000000
<br>H 2.0560000000 -2.2450000000 -0.5410000000
<br>H 1.3360000000 -0.5870000000 -2.2680000000
<br>H 1.4000000000 -2.2700000000 -2.9530000000
<br>H 3.6270000000 -3.9560000000 0.1220000000
<br>H 4.9620000000 -3.2370000000 -0.8530000000
<br>H 1.3270000000 -0.5530000000 -4.7650000000
<br>H 2.8970000000 -1.4680000000 -4.7820000000
<br>H 2.8330000000 0.2150000000 -4.0970000000
<br>H -2.6860000000 0.8360000000 1.7740000000
<br>H 4.4800000000 0.1190000000 -1.7200000000
<br>H 0.2260000000 -3.5330000000 -4.0670000000
<br>H -0.2700000000 -2.0470000000 -1.5860000000
<br>H 4.9140000000 5.1960000000 0.9110000000
<br>H 6.4730000000 5.6350000000 0.9110000000
<br>H 6.0040000000 4.3130000000 1.7220000000
<br>H 14.4510000000 1.1680000000 0.9110000000
<br>H 15.4740000000 -0.1030000000 0.9110000000
<br>H 1.6170000000 2.4930000000 -1.1680000000
<br>H -2.8700000000 1.5890000000 0.9110000000
<br>H 3.3400000000 -3.5520000000 -2.7090000000
<br>H -3.2220000000 -0.0040000000 0.9110000000
<br>H 14.5130000000 -0.3370000000 0.9110000000
<br>H 15.4520000000 -1.6710000000 0.9110000000
<br>H -2.7350000000 0.2090000000 0.9110000000
<br>H -3.1390000000 -1.3720000000 0.9110000000
<br>H -0.0070000000 2.8680000000 -0.4440000000
<br>H 4.1310000000 2.8360000000 2.4990000000
<br>H 0.4270000000 1.1530000000 -0.8600000000
<br>H 0.8410000000 2.5900000000 1.6140000000
<br>H 3.1450000000 2.9370000000 0.0510000000
<br>H 3.7040000000 0.5340000000 1.9210000000
<br>H 5.7440000000 0.3730000000 0.5360000000
<br>H 5.5790000000 2.0260000000 1.2710000000
<br>H 5.1760000000 1.7670000000 -0.4820000000
<br>H 2.7530000000 3.8270000000 2.3200000000
<br>H 4.6080000000 -1.7430000000 2.0150000000
<br>H 3.0340000000 -0.8440000000 2.1390000000
<br>H 3.0550000000 -2.5640000000 1.5500000000
<br>H 4.8630000000 -1.0180000000 -0.0920000000
<br>N 3.1080000000 2.8450000000 2.2830000000
<br>O 1.2840000000 0.5880000000 1.2960000000
<br>O 3.1400000000 0.1360000000 -0.0350000000
<br>O 3.1520000000 -1.5510000000 -2.1420000000
<br>O 3.4410000000 -4.1530000000 -1.9260000000
<br>O 2.4670000000 2.1130000000 3.1700000000
<br>O 2.4840000000 -0.5110000000 3.4210000000
<br>O 2.8780000000 0.3920000000 1.0830000000
<br>O 0.3750000000 0.4770000000 2.1850000000
<br>O -1.8280000000 -0.3270000000 4.2540000000
<br>O 2.5430000000 -0.8690000000 0.5020000000
<br>O 3.2340000000 -2.6810000000 -2.2420000000
<br>O 1.0940000000 -3.5600000000 -3.7010000000
<br>O 0.6480000000 -2.2250000000 -1.4720000000
<br>O 5.8490000000 4.8640000000 0.9110000000
<br>O 15.3290000000 0.8280000000 0.9110000000
<br>O -2.5860000000 0.6910000000 0.9110000000
<br>O 15.3670000000 -0.7330000000 0.9110000000
<br>O -2.4810000000 -0.6980000000 0.9110000000
<br>O 1.5850000000 -1.0770000000 -3.5310000000
<br>P 2.0820000000 0.5710000000 2.4770000000
<br>P 1.6120000000 -2.3540000000 -2.7610000000
<br>W -1.4710000000 0.3240000000 2.7600000000
<br>W 3.4790000000 -1.0730000000 -1.1850000000
<br>&END COORD<br> &KIND H<br> BASIS_SET TZV2P-GTH<br> POTENTIAL GTH-BLYP-q1<br> &END KIND<br> &KIND O<br> BASIS_SET TZV2P-GTH<br> POTENTIAL GTH-BLYP-q6<br> &END KIND<br> &KIND C<br> BASIS_SET DZVP-GTH<br> POTENTIAL GTH-BLYP-q4<br> &END KIND<br> &KIND N<br> BASIS_SET DZVP-GTH<br> POTENTIAL GTH-BLYP-q5<br> &END KIND<br> &KIND W<br> BASIS_SET DZVP-GTH<br> POTENTIAL GTH-BLYP-q14<br> &END KIND<br> &KIND P<br> BASIS_SET DZVP-GTH<br> POTENTIAL GTH-BLYP-q5<br> &END KIND<br> &END SUBSYS<br> &END FORCE_EVAL<br> &GLOBAL<br> PROJECT CSPWA-kondisi-1<br> RUN_TYPE MD<br> PRINT_LEVEL LOW<br> &TIMINGS<br> THRESHOLD 0.000001<br> &END<br> &END GLOBAL<br> &MOTION<br> &MD<br> ENSEMBLE NVT<br> STEPS 10<br> TIMESTEP 0.5<br> TEMPERATURE 298.0<br> &THERMOSTAT<br> TYPE CSVR<br> &CSVR<br> TIMECON 100.0<br> &END CSVR<br> &END THERMOSTAT<br> &END MD<br> &END MOTION
<br><br>Maybe everybody ever got same problem, please help me.<br>Thank you..<br><br><br>Cheers,<br>Linda Windia<br>Institut Teknologi Sepuluh Nopember- Indonesia<br><br></div>